< Back to small molecule database

US10195181, Example 17

E3L014359
Internal ID: BDB014359
Activity data available Local docking-ready structure
Dock with Q9HCE7
Structure
/e3_file/ligand_db/generated/BDB014359/BDB014359.sdf
Basic Properties
Compound ID
E3L014359
Internal ID
BDB014359
Molecular formula
C22H34N4O4
Molecular weight
418.538000
Exact mass
418.258006
XLogP
4.2811
TPSA
91.2900
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 980.00000000 nM
1 activity record(s) imported
InChIKey
IHDWQGDZRHONMF-CVEARBPZSA-N
SMILES
Cc1c(C(=O)Nc2c(C)n(C)n(C(C)C)c2=O)noc1[C@H]1CCC[C@@H](C(C)(C)C)O1
Aliases
BDBM331991 (preferred) US10195181, Example 17 (source_name) BDBM331991 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q9HCE7 SMURF1;KIAA1625
E3 ubiquitin-protein ligase SMURF1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM331991 medium
; target=E3 ubiquitin-protein ligase SMURF1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM331991 Open - 10.7270/Q28054Q2
PubChem CID118511119 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C(=O)Nc2c(C)n(C)n(C(C)C)c2=O)noc1[C@H]1CCC[C@@H](C(C)(C)C)O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014359/BDB014359.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014359/BDB014359.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014359/BDB014359.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014359/BDB014359.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014359/BDB014359.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase SMURF1
Q9HCE7
E3 ligase component 		BindingDB:BDBM331991 IC50 980 nM Moderate DOI: 10.7270/Q28054Q2 1